6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine

C43H39Br2ClN8 — CID 159516606

About 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine

6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine (PubChem CID 159516606) has the molecular formula C43H39Br2ClN8 and a molecular weight of 863.10 g/mol. Its IUPAC name is 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine.

Molecular Properties

• Compound Name: 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine
• PubChem CID: 159516606
• Molecular Formula: C43H39Br2ClN8
• Molecular Weight: 863.10 g/mol
• Exact Mass: 860.14
• IUPAC Name: 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine
• SMILES: C.Cc1cc(-c2ccc(CN)cn2)ccn1.Cc1cc(-c2ccc(CNc3nccc4cc(Br)ccc34)cn2)ccn1.Clc1nccc2cc(Br)ccc12
• InChI: InChI=1S/C21H17BrN4.C12H13N3.C9H5BrClN.CH4/c1-14-10-17(7-8-23-14)20-5-2-15(12-25-20)13-26-21-19-4-3-18(22)11-16(19)6-9-24-21;1-9-6-11(4-5-14-9)12-3-2-10(7-13)8-15-12;10-7-1-2-8-6(5-7)3-4-12-9(8)11;/h2-12H,13H2,1H3,(H,24,26);2-6,8H,7,13H2,1H3;1-5H;1H4
• InChIKey: MBGXAXHMZCVOST-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 115.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.10
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine?

The IUPAC name of 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine (CID 159516606) is 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine.

What is the SMILES notation for 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine?

The canonical SMILES for 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine is C.Cc1cc(-c2ccc(CN)cn2)ccn1.Cc1cc(-c2ccc(CNc3nccc4cc(Br)ccc34)cn2)ccn1.Clc1nccc2cc(Br)ccc12.

What is the InChIKey of 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine?

The InChIKey is MBGXAXHMZCVOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4.C12H13N3.C9H5BrClN.CH4/c1-14-10-17(7-8-23-14)20-5-2-15(12-25-20)13-26-21-19-4-3-18(22)11-16(19)6-9-24-21;1-9-6-11(4-5-14-9)12-3-2-10(7-13)8-15-12;10-7-1-2-8-6(5-7)3-4-12-9(8)11;/h2-12H,13H2,1H3,(H,24,26);2-6,8H,7,13H2,1H3;1-5H;1H4.

What are the key properties of 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine?

6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine has a molecular weight of 863.10 g/mol, XLogP of 11.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine is sourced from PubChem (CID 159516606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).